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PUBCHEM-ZINC05975149

 MMsINC code: MMs03470823
Type: Neutral
Formula: C16H22N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nccc(NC3CCCC3)c2nc1
InChI:   InChI=1/C16H22N4O4/c21-7-11-13(22)14(23)16(24-11)20-8-18-12-10(5-6-17-15(12)20)19-9-3-1-2-4-9/h5-6,8-9,11,13-14,16,21-23H,1-4,7H2,(H,17,19)/t11-,13-,14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.376 g/mol  logS: -1.99448  SlogP: 0.4928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043603  Sterimol/B1: 2.93906  Sterimol/B2: 3.24858  Sterimol/B3: 3.91167
  Sterimol/B4: 6.57346  Sterimol/L: 17.1907 
 
 Surface and Volume Properties
  Accessible surface: 579.991  Positive charged surface: 462.627  Negative charged surface: 117.364  Volume: 308.375
  Hydrophobic surface: 395.312  Hydrophilic surface: 184.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03470824
PUBCHEM-ZINC05975149